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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)NCCCO)c1ccccc1 |
| InChI: | InChI=1/C20H31N3O5S/c1-15(2)18(20(26)21-11-6-14-24)22-19(25)16-9-12-23(13-10-16)29(27,28)17-7-4-3-5-8-17/h3-5,7-8,15-16,18,24H,6,9-14H2,1-2H3,(H,21,26)(H,22,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.7363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.55 g/mol | logS: -2.68242 | SlogP: 0.7267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556742 | Sterimol/B1: 2.33782 | Sterimol/B2: 3.95242 | Sterimol/B3: 4.48045 | |||
| Sterimol/B4: 7.32755 | Sterimol/L: 22.4127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.048 | Positive charged surface: 472.925 | Negative charged surface: 234.123 | Volume: 400.375 | |||
| Hydrophobic surface: 501.087 | Hydrophilic surface: 205.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.